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Rb3Mn3As2

Alexandria ALEX

Alex-ID: agm002289620 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Rb3Mn3As2
Alex-ID
agm002289620
Elements
3
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
240.50
ų
Cell a
6.0549
Å
Cell b
6.0549
Å
Cell c
8.3446
Å
α angle
68.71
°
β angle
68.71
°
γ angle
59.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb3Mn3As2
As
2.00 · 25.0%
Mn
3.00 · 37.5%
Rb
3.00 · 37.5%

Energy & Stability

Energy above hull
0.2835
eV/atom
Formation energy
0.0479
eV/atom
Corrected total energy
-39.3272
eV
Raw total energy
-39.3272
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0009
eV
DOS at Fermi level
4.8941
Total magnetisation
12.0005
μB

Additional Information

Prototype ID

A2B3C3_14_spg166

Decomposition

Rb5As4 Rb3As Mn

Computed at

2018-12-31 19:16:39

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm002289620).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX 
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data 
# CIF generated by HEAS from Alexandria entry agm002289620
data_agm002289620
_cell_length_a     6.05488
_cell_length_b     6.05488
_cell_length_c     8.34460
_cell_angle_alpha  68.71152
_cell_angle_beta   68.71152
_cell_angle_gamma  59.98435
_cell_volume       240.49992
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  As1 As 0.74575 0.74575 0.76276 1.00000
  As2 As 0.25425 0.25425 0.23724 1.00000
  Mn1 Mn 0.00000 0.50000 0.00000 1.00000
  Mn2 Mn 0.50000 0.50000 0.00000 1.00000
  Mn3 Mn 0.50000 0.00000 0.00000 1.00000
  Rb1 Rb 0.09682 0.09682 0.70951 1.00000
  Rb2 Rb 0.90318 0.90318 0.29049 1.00000
  Rb3 Rb 0.50000 0.50000 0.50000 1.00000
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